CID 6477669

Chembl289920

Structural Information

Molecular Formula
C30H32FN5O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C
InChI
InChI=1S/C30H32FN5O7/c1-3-42-26(37)11-10-22(17-20-12-13-32-27(20)38)33-29(40)25(16-19-6-8-21(31)9-7-19)36-14-4-5-23(30(36)41)34-28(39)24-15-18(2)43-35-24/h4-11,14-15,20,22,25H,3,12-13,16-17H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)/b11-10+/t20-,22+,25-/m0/s1
InChIKey
DPSADWBPDLMTOY-BCDMVZSVSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

593.2286 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.23588 237.0
[M+Na]+ 616.21782 237.1
[M-H]- 592.22132 244.3
[M+NH4]+ 611.26242 235.3
[M+K]+ 632.19176 234.4
[M+H-H2O]+ 576.22586 225.3
[M+HCOO]- 638.22680 249.2
[M+CH3COO]- 652.24245 259.6
[M+Na-2H]- 614.20327 228.2
[M]+ 593.22805 237.5
[M]- 593.22915 237.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe